3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-[(2-hydroxyethyl)amino]benzamide

• ChemBase编号: 820647
• 分子式: C19H24FN3O4S
• 平均质量: 409.4749632
• 单一同位素质量: 409.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(F)ccc2)cc(c1)NCCO)NC(C)(C)C
• Canonical SMILES: OCCNc1cc(cc(c1)S(=O)(=O)NC(C)(C)C)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O4S/c1-19(2,3)23-28(26,27)17-10-13(9-16(12-17)21-7-8-24)18(25)22-15-6-4-5-14(20)11-15/h4-6,9-12,21,23-24H,7-8H2,1-3H3,(H,22,25)
• InChIKey: XHNUDSGGDYGFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-[(2-hydroxyethyl)amino]benzamide
• IUPAC传统名: 3-(tert-butylsulfamoyl)-N-(3-fluorophenyl)-5-[(2-hydroxyethyl)amino]benzamide
• 别名: 3-[(tert-butylamino)sulfonyl]-N-(3-fluorophenyl)-5-[(2-hydroxyethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.909049
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8740076
• LogD (pH = 7.4): 1.8729832
• Log P: 1.8741752
• 摩尔折射率: 109.1542 cm^3
• 极化性: 40.751305 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.59
• LOG S: -4.27
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 7